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Journal of Chemical Theory and Computation|February 7, 2014
Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistryShan Guo, Timothy C Moore, Christopher R Iacovella, et al.Journal of Chemical Theory and Computation|April 6, 2017
Protein Tunnels: The Case of Urease Accessory ProteinsFrancesco Musiani, Dario Gioia, Matteo Masetti, et al.Journal of Chemical Theory and Computation|April 6, 2017
Fragment Quantum Mechanical Method for Large-Sized Ion-Water ClustersJinfeng Liu, Lian-Wen Qi, John Z H Zhang, et al.Journal of Chemical Theory and Computation|April 7, 2017
An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular DynamicsNojood A Altwaijry, Michael Baron, David W Wright, et al.Journal of Chemical Theory and Computation|April 7, 2017
Suppressing Ionic Terms with Number-Counting Jastrow Factors in Real SpaceBeatrice W. Van Der Goetz, Eric NeuscammanJournal of Chemical Theory and Computation|April 14, 2017
An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron SpectraTosaporn Sattasathuchana, Riccardo Murri, Kim K BaldridgeJournal of Chemical Theory and Computation|February 28, 2017
How Intrinsic Dynamics Mediates the Allosteric Mechanism in the ABC Transporter Nucleotide Binding Domain DimerPeter M Jones, Anthony M GeorgeJournal of Chemical Theory and Computation|February 28, 2017
Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair ApproximationTakashi Tsuchimochi, Seiichiro Ten-NoJournal of Chemical Theory and Computation|August 14, 2019
Development of an Advanced Force Field for Water Using Variational Energy Decomposition AnalysisAkshaya K Das, Lars Urban, Itai Leven, et al.Journal of Chemical Theory and Computation|August 29, 2019
Electron Localization Function in Excited States: The Case of the Ultrafast Proton Transfer of the Salicylidene MethylamineBoris Maulén, Andrea Echeverri, Tatiana Gómez, et al.Pageof 1,126